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1881329-15-2 | "3-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid hydrochloride"
CAS No: 1881329-15-2 Catalog No: AG01FLUT MDL No:MFCD29764122
Product Description
Catalog Number:
AG01FLUT
Chemical Name:
"3-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid hydrochloride"
CAS Number:
1881329-15-2
Molecular Formula:
C12H19ClN2O4S
Molecular Weight:
322.8083
MDL Number:
MFCD29764122
IUPAC Name:
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid;hydrochloride
InChI:
InChI=1S/C12H18N2O4S.ClH/c1-8-11(3-4-12(15)16)9(2)14(13-8)10-5-6-19(17,18)7-10;/h10H,3-7H2,1-2H3,(H,15,16);1H
InChI Key:
BOGIVMCUMJOBAW-UHFFFAOYSA-N
SMILES:
OC(=O)CCc1c(C)nn(c1C)C1CCS(=O)(=O)C1.Cl
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.075g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
322.804g/mol
Monoisotopic Mass:
322.075g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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